N-[(E)-[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide

C17H15ClIN3O4 — CID 126254737

IUPACN-[(E)-[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc(Cl)cc2)cc(I)c1OCC(N)=O
InChIInChI=1S/C17H15ClIN3O4/c1-25-14-7-10(6-13(19)16(14)26-9-15(20)23)8-21-22-17(24)11-2-4-12(18)5-3-11/h2-8H,9H2,1H3,(H2,20,23)(H,22,24)/b21-8+
InChIKeyDTDQWGKGWWYYAJ-ODCIPOBUSA-N
MW487.68 g/mol
LogP2.58
Rot. Bonds7

About N-[(E)-[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide

N-[(E)-[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide (PubChem CID 126254737) has the molecular formula C17H15ClIN3O4 and a molecular weight of 487.68 g/mol. Its IUPAC name is N-[(E)-[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[(E)-[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide
PubChem CID126254737
Molecular FormulaC17H15ClIN3O4
Molecular Weight487.68 g/mol
Exact Mass486.98
IUPAC NameN-[(E)-[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc(Cl)cc2)cc(I)c1OCC(N)=O
InChIInChI=1S/C17H15ClIN3O4/c1-25-14-7-10(6-13(19)16(14)26-9-15(20)23)8-21-22-17(24)11-2-4-12(18)5-3-11/h2-8H,9H2,1H3,(H2,20,23)(H,22,24)/b21-8+
InChIKeyDTDQWGKGWWYYAJ-ODCIPOBUSA-N
XLogP2.58
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.68
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[(Z)-[3-iodo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126200271
N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide
CID 126278513
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-methylbenzamide
CID 126365368
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-4-bromobenzamide
CID 126271574
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide
CID 126197554
4-chloro-N-[(E)-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide
CID 126270773
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-4-methylbenzamide
CID 126260018
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methylideneamino]-4-chlorobenzamide
CID 126258500
2-[2-chloro-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 126201965
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126318858
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-methylbenzamide
CID 126263379
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-propoxybenzamide
CID 99945412

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide?
The IUPAC name of N-[(E)-[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide (CID 126254737) is N-[(E)-[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide.
What is the SMILES notation for N-[(E)-[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide?
The canonical SMILES for N-[(E)-[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide is COc1cc(/C=N/NC(=O)c2ccc(Cl)cc2)cc(I)c1OCC(N)=O.
What is the InChIKey of N-[(E)-[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide?
The InChIKey is DTDQWGKGWWYYAJ-ODCIPOBUSA-N. The full InChI is InChI=1S/C17H15ClIN3O4/c1-25-14-7-10(6-13(19)16(14)26-9-15(20)23)8-21-22-17(24)11-2-4-12(18)5-3-11/h2-8H,9H2,1H3,(H2,20,23)(H,22,24)/b21-8+.
What are the key properties of N-[(E)-[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide?
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide has a molecular weight of 487.68 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide is sourced from PubChem (CID 126254737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).